4-oxoazetidine-2-carboxylate

C4H4NO3- — CID 22451625

IUPAC4-oxoazetidine-2-carboxylate
SMILESO=C1CC(C(=O)[O-])N1
InChIInChI=1S/C4H5NO3/c6-3-1-2(5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1
InChIKeyYSPMLLKKKHCTBN-UHFFFAOYSA-M
MW114.08 g/mol
LogP-2.38
Rot. Bonds1

About 4-oxoazetidine-2-carboxylate

4-oxoazetidine-2-carboxylate (PubChem CID 22451625) has the molecular formula C4H4NO3- and a molecular weight of 114.08 g/mol. Its IUPAC name is 4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Name4-oxoazetidine-2-carboxylate
PubChem CID22451625
Molecular FormulaC4H4NO3-
Molecular Weight114.08 g/mol
Exact Mass114.02
IUPAC Name4-oxoazetidine-2-carboxylate
SMILESO=C1CC(C(=O)[O-])N1
InChIInChI=1S/C4H5NO3/c6-3-1-2(5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1
InChIKeyYSPMLLKKKHCTBN-UHFFFAOYSA-M
XLogP-2.38
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.08
LogP ≤ 5-2.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

potassium 2,6-dioxo-1,3-diazinane-4-carboxylate
CID 45048888
magnesium bis(2,6-dioxo-1,3-diazinane-4-carboxylate)
CID 122130903
(2S)-5-oxopyrrolidine-2-carboxylate
CID 5289118
strontium bis(5-oxopyrrolidine-2-carboxylate)
CID 14559047
barium(2+);bis((2S)-5-oxopyrrolidine-2-carboxylate)
CID 14559050
potassium 5-oxopyrrolidine-2-carboxylate
CID 23673462
CID 66963072
CID 66963072
4-oxoazetidine-2-carboxylic acid;hydrochloride
CID 162462480
methane;(2S)-4-oxoazetidine-2-carboxylic acid
CID 143306499
(4S)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 22823002
(2S,4R)-4-fluoro-5-oxopyrrolidine-2-carboxylate
CID 7195109
sodium (4R)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 140773335

Frequently Asked Questions

What is the IUPAC name of 4-oxoazetidine-2-carboxylate?
The IUPAC name of 4-oxoazetidine-2-carboxylate (CID 22451625) is 4-oxoazetidine-2-carboxylate.
What is the SMILES notation for 4-oxoazetidine-2-carboxylate?
The canonical SMILES for 4-oxoazetidine-2-carboxylate is O=C1CC(C(=O)[O-])N1.
What is the InChIKey of 4-oxoazetidine-2-carboxylate?
The InChIKey is YSPMLLKKKHCTBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5NO3/c6-3-1-2(5-3)4(7)8/h2H,1H2,(H,5,6)(H,7,8)/p-1.
What are the key properties of 4-oxoazetidine-2-carboxylate?
4-oxoazetidine-2-carboxylate has a molecular weight of 114.08 g/mol, XLogP of -2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 22451625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).